WebMO Job Summary
385310: C7H13O2N 1,4-conjugate addition zwitterion, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
7
H
13
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-479.827546172 Hartree
ZPE
0.196018 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-479.619324 Hartree
Enthalpy
-479.618380 Hartree
Free Energy
-479.670831 Hartree
C
v
42.407 cal/mol-K
Entropy
110.392 cal/mol-K
Dipole Moment
8.6849 Debye
Server
class (386893)
CPU time
13132.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-479.767196545
1
-479.800531384
2
-479.809044273
3
-479.794784510
4
-479.810888835
5
-479.813697806
6
-479.816898723
7
-479.821944093
8
-479.815987601
9
-479.826832007
10
-479.827151532
11
-479.827476968
12
-479.827517849
13
-479.827543975
14
-479.827545830
15
-479.827546114
16
-479.827546172
17
-479.827546172
18
-479.827546172
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.00934
0.10038077742
b
0.50614
0.01688301311
c
0.44561
0.01486394965
Partial Charges
Atom
Symbol
Charge
1
C
0.149987
2
C
-0.503581
3
H
0.117049
4
H
0.114894
5
H
0.118497
6
O
-0.383739
7
C
-0.080385
8
C
-0.122144
9
C
0.034554
10
N
-0.028755
11
C
-0.225090
12
H
0.169029
13
H
0.155750
14
H
0.134904
15
C
-0.231349
16
H
0.173231
17
H
0.133726
18
H
0.155845
19
H
0.263218
20
H
0.085619
21
O
-0.466583
22
H
0.119973
23
H
0.115350
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
36.4553
1.7351
2
A
59.0312
1.1483
3
A
76.2409
7.1680
4
A
82.4429
4.9200
5
A
118.8573
4.8530
6
A
162.1814
0.3026
7
A
215.9890
0.0661
8
A
232.1508
6.7393
9
A
242.2398
2.2719
10
A
260.2553
0.4684
11
A
267.1173
7.1205
12
A
371.3932
15.1219
13
A
384.7861
9.8306
14
A
402.2503
1.9877
15
A
452.6298
0.4125
16
A
556.1837
14.1499
17
A
670.3552
9.8527
18
A
746.2860
71.9090
19
A
777.2421
42.0267
20
A
810.1529
6.5858
21
A
832.7024
63.8613
22
A
874.0790
16.1789
23
A
889.7165
15.8167
24
A
953.4411
20.7510
25
A
1006.9159
7.4861
26
A
1052.2343
1.0452
27
A
1056.6990
63.4163
28
A
1130.1321
28.3746
29
A
1152.3150
395.4817
30
A
1166.0243
1.1807
31
A
1177.1301
3.0479
32
A
1182.8165
490.9540
33
A
1245.4555
2.3702
34
A
1290.1066
0.4483
35
A
1295.4340
32.0605
36
A
1326.6078
32.1006
37
A
1393.8932
0.4834
38
A
1419.1957
6.7086
39
A
1433.2015
2.2124
40
A
1452.1612
1.1308
41
A
1461.7997
2.1964
42
A
1485.5741
6.4125
43
A
1489.7873
4.0151
44
A
1494.4835
9.8426
45
A
1498.7733
3.7520
46
A
1502.1735
15.1423
47
A
1509.1286
22.0727
48
A
1519.9649
6.0223
49
A
1659.7094
125.7351
50
A
1725.7098
454.8872
51
A
3029.0030
27.5785
52
A
3038.2413
26.8209
53
A
3052.5540
7.1347
54
A
3056.8900
25.1014
55
A
3068.2208
4.9708
56
A
3077.3706
48.3874
57
A
3091.2303
35.7463
58
A
3101.5685
46.0134
59
A
3132.3420
0.0169
60
A
3135.2970
16.3093
61
A
3154.8402
1.7226
62
A
3155.4936
1.7265
63
A
3347.1379
56.2574
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)